Washington University in St. Louis

The Patti Lab
Metabolomics to elucidate novel biochemical mechanisms of disease
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Warpgroup

Warpgroup is an R package for processing chromatography-mass spectrometry data (or general time series data). Warpgroup implements:

  • Chromatogram subregion detection
  • Consensus integration bound determination
  • Accurate missing value integration

R Package

Warpgroup is available as an R package on GitHub: nathaniel-mahieu/warpgroup.

Installation

#install.packages("devtools")
devtools::install_github("nathaniel-mahieu/warpgroup")

Usage

library(warpgroup)
warpgroup.bounds = warpgroup(peak.bounds, eic.matrix, sc.aligned.lim = 8)

Examples

Toy data and more examples can be found in the GitHub repository. nathaniel-mahieu/warpgroup

Publication

Mahieu NG, Spalding JL, Patti GJ
Warpgroup: Increased Precision of Metabolomic Data Processing by Consensus Integration Bound Analysis
Bioinformatics, 32(2), 268-275, 2016
doi:10.1093/bioinformatics/btv564

Supporting Data

Data supporting the publication can be downloaded from here. It includes 22 datasets, 11 HILIC and 11 reverse phase. Supporting Data

Washington University, Departments of Chemistry, Genetics, and Medicine. Saint Louis, Missouri 63110 USA